PfizerFragmenter

pydantic model openff.qcsubmit.workflow_components.PfizerFragmenter[source]

The openff.fragmenter implementation of the Pfizer fragmenation method as described here (doi: 10.1021/acs.jcim.9b00373)

Show JSON schema
{
   "title": "PfizerFragmenter",
   "description": "The openff.fragmenter implementation of the Pfizer fragmenation method as described here\n(doi: 10.1021/acs.jcim.9b00373)",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "PfizerFragmenter",
         "enum": [
            "PfizerFragmenter"
         ],
         "type": "string"
      },
      "target_torsion_smarts": {
         "title": "Target Torsion Smarts",
         "description": "The list of SMARTS patterns used to identify central target bonds to fragment around. By default this is any single non-termial bond.",
         "type": "array",
         "items": {
            "type": "string"
         }
      }
   }
}

Config

  • allow_mutation: bool = True

  • validate_assignment: bool = True

Fields

  • type (Literal['PfizerFragmenter'])

Validators

  • check_environments » target_torsion_smarts

field type: Literal['PfizerFragmenter'] = 'PfizerFragmenter'
classmethod description()[source]

Returns a friendly description of the workflow component.

Return type

str